2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate

C28H31ClF2N10O — CID 167542184

IUPAC2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
SMILESCc1cccc(Nc2nc(Cl)c(C#N)cc2F)c1C.Cc1cccc(Nc2nc3n[nH]c(N)c3cc2F)c1C.NN.O
InChIInChI=1S/C14H11ClFN3.C14H14FN5.H4N2.H2O/c1-8-4-3-5-12(9(8)2)18-14-11(16)6-10(7-17)13(15)19-14;1-7-4-3-5-11(8(7)2)17-14-10(15)6-9-12(16)19-20-13(9)18-14;1-2;/h3-6H,1-2H3,(H,18,19);3-6H,1-2H3,(H4,16,17,18,19,20);1-2H2;1H2
InChIKeyGBTRTLGDCHPDBY-UHFFFAOYSA-N
MW597.07 g/mol
LogP5.14
Rot. Bonds4

About 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate

2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate (PubChem CID 167542184) has the molecular formula C28H31ClF2N10O and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate.

Molecular Properties

Compound Name2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
PubChem CID167542184
Molecular FormulaC28H31ClF2N10O
Molecular Weight597.07 g/mol
Exact Mass596.23
IUPAC Name2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
SMILESCc1cccc(Nc2nc(Cl)c(C#N)cc2F)c1C.Cc1cccc(Nc2nc3n[nH]c(N)c3cc2F)c1C.NN.O
InChIInChI=1S/C14H11ClFN3.C14H14FN5.H4N2.H2O/c1-8-4-3-5-12(9(8)2)18-14-11(16)6-10(7-17)13(15)19-14;1-7-4-3-5-11(8(7)2)17-14-10(15)6-9-12(16)19-20-13(9)18-14;1-2;/h3-6H,1-2H3,(H,18,19);3-6H,1-2H3,(H4,16,17,18,19,20);1-2H2;1H2
InChIKeyGBTRTLGDCHPDBY-UHFFFAOYSA-N
XLogP5.14
TPSA211.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
The IUPAC name of 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate (CID 167542184) is 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate.
What is the SMILES notation for 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
The canonical SMILES for 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate is Cc1cccc(Nc2nc(Cl)c(C#N)cc2F)c1C.Cc1cccc(Nc2nc3n[nH]c(N)c3cc2F)c1C.NN.O.
What is the InChIKey of 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
The InChIKey is GBTRTLGDCHPDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3.C14H14FN5.H4N2.H2O/c1-8-4-3-5-12(9(8)2)18-14-11(16)6-10(7-17)13(15)19-14;1-7-4-3-5-11(8(7)2)17-14-10(15)6-9-12(16)19-20-13(9)18-14;1-2;/h3-6H,1-2H3,(H,18,19);3-6H,1-2H3,(H4,16,17,18,19,20);1-2H2;1H2.
What are the key properties of 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate has a molecular weight of 597.07 g/mol, XLogP of 5.14, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate is sourced from PubChem (CID 167542184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).